4-tert-Butylphenyl-acetonitrile

The Benzeneacetonitrile,4-(1,1-dimethylethyl)-, with the CAS registry number 3288-99-1, is also known as 4-(1,1-dimethylethyl)-benzeneacetonitril. It belongs to Boron, Nitrile, Thio,& TM-Cpds; Aromatic Nitriles; Organics. Its EINECS number is 221-944-1. This chemical's molecular formula is C₁₂H₁₅N and molecular weight is 173.25. What's more, its IUPAC name is called 2-(4-tert-butylphenyl)acetonitrile.

Physical properties of Benzeneacetonitrile,4-(1,1-dimethylethyl)- are: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.14; (4)ACD/LogD (pH 7.4): 3.14; (5)ACD/BCF (pH 5.5): 142.68; (6)ACD/BCF (pH 7.4): 142.68; (7)ACD/KOC (pH 5.5): 1212.54; (8)ACD/KOC (pH 7.4): 1212.54; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 23.79 Ų; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 54.1 cm³; (15)Molar Volume: 182.3 cm³; (16)Surface Tension: 33.9 dyne/cm; (17)Density: 0.95 g/cm³; (18)Flash Point: 120.4 °C; (19)Enthalpy of Vaporization: 50.91 kJ/mol; (20)Boiling Point: 270.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00665 mmHg at 25°C.

Uses of Benzeneacetonitrile,4-(1,1-dimethylethyl)-: it can be used to produce (4-tert-butyl-phenyl)-acetic acid by heating. It will need reagent concentrated sulfuric acid and solvent acetic acid and water with reaction time of 1 hour. The yield is about 82%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: C1=CC(=CC=C1CC#N)N
(2)InChI: InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3
(3)InChIKey: QKJPXROEIJPNHG-UHFFFAOYSA-N